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See the GNU * Lesser General Public License for more details. * * You should have received a copy of the GNU Lesser General Public * License along with GROMACS; if not, see * http://www.gnu.org/licenses, or write to the Free Software Foundation, * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. * * If you want to redistribute modifications to GROMACS, please * consider that scientific software is very special. Version * control is crucial - bugs must be traceable. We will be happy to * consider code for inclusion in the official distribution, but * derived work must not be called official GROMACS. Details are found * in the README & COPYING files - if they are missing, get the * official version at http://www.gromacs.org. * * To help us fund GROMACS development, we humbly ask that you cite * the research papers on the package. Check out http://www.gromacs.org. */ /*! \libinternal \file * \brief * Include file for configuration macros from the build system. * * This header is not installed, so headers must not reference macros defined * here. * * \inlibraryapi */ #ifndef GMX_CONFIG_H #define GMX_CONFIG_H /* TODO: For now, disable Doxygen warnings from here */ /*! \cond */ /* Work around broken calloc() */ #cmakedefine01 GMX_BROKEN_CALLOC /* Do not optimize FFTW setups (not needed with SSE FFT kernels) */ #cmakedefine01 GMX_DISABLE_FFTW_MEASURE /* Use FFTW3 FFT library */ #cmakedefine01 GMX_FFT_FFTW3 /* Use MKL FFT library */ #cmakedefine01 GMX_FFT_MKL /* Use built in fftpack FFT library */ #cmakedefine01 GMX_FFT_FFTPACK /* Target platform is x86 or x86_64 */ #cmakedefine01 GMX_TARGET_X86 /** Define if we are building natively on Windows */ #cmakedefine01 GMX_NATIVE_WINDOWS /** Define if we are building for Cygwin */ #cmakedefine01 GMX_CYGWIN /* SSE2 was selected for SIMD instruction set level */ #cmakedefine01 GMX_SIMD_X86_SSE2 /* SSE4.1 was selected as SIMD instructions */ #cmakedefine01 GMX_SIMD_X86_SSE4_1 /* AVX 128-bit FMA was selected as SIMD instructions */ #cmakedefine01 GMX_SIMD_X86_AVX_128_FMA /* AVX 256-bit was selected as SIMD instructions */ #cmakedefine01 GMX_SIMD_X86_AVX_256 /* AVX2 256-bit SIMD instruction set level was selected */ #cmakedefine01 GMX_SIMD_X86_AVX2_256 /* AVX2 128-bit SIMD instruction set level was selected */ #cmakedefine01 GMX_SIMD_X86_AVX2_128 /* MIC (Xeon Phi) SIMD instruction set level was selected */ #cmakedefine01 GMX_SIMD_X86_MIC /* AVX-512F foundation level instruction SIMD */ #cmakedefine01 GMX_SIMD_X86_AVX_512 /* AVX-512ER foundation level instruction SIMD */ #cmakedefine01 GMX_SIMD_X86_AVX_512_KNL /* 32-bit ARM NEON SIMD instruction set level was selected */ #cmakedefine01 GMX_SIMD_ARM_NEON /* ARM (AArch64) NEON Advanced SIMD instruction set level was selected */ #cmakedefine01 GMX_SIMD_ARM_NEON_ASIMD /* IBM VMX was selected as SIMD instructions (Power 6 and later) */ #cmakedefine01 GMX_SIMD_IBM_VMX /* IBM VSX was selected as SIMD instructions (Power 7 and later) */ #cmakedefine01 GMX_SIMD_IBM_VSX /* Fujitsu Sparc64 HPC-ACE SIMD acceleration */ #cmakedefine01 GMX_SIMD_SPARC64_HPC_ACE /* Reference SIMD implementation for testing */ #cmakedefine01 GMX_SIMD_REFERENCE /* String for SIMD instruction choice (for writing to log files and stdout) */ #define GMX_SIMD_STRING "@GMX_SIMD_ACTIVE@" /* Calling convention string (if any) for routines with SIMD variable args */ #define gmx_simdcall @GMX_SIMD_CALLING_CONVENTION@ /* Target mantissa accuracy for SIMD single precision math */ #define GMX_SIMD_ACCURACY_BITS_SINGLE @GMX_SIMD_ACCURACY_BITS_SINGLE@ /* Target mantissa accuracy for SIMD double precision math */ #define GMX_SIMD_ACCURACY_BITS_DOUBLE @GMX_SIMD_ACCURACY_BITS_DOUBLE@ /* Enable code that requires AVX-512 instruction support, without GMX_SIMD=AVX_512 */ #cmakedefine01 SIMD_AVX_512_CXX_SUPPORTED /* Whether a double-precision configuration may target accuracy equivalent to single precision */ #cmakedefine01 GMX_RELAXED_DOUBLE_PRECISION /* Integer byte order is big endian. */ #cmakedefine01 GMX_INTEGER_BIG_ENDIAN /* Use our own instead of system XDR libraries */ #cmakedefine01 GMX_INTERNAL_XDR /* Compile to use TNG library */ #cmakedefine01 GMX_USE_TNG /* Add support for tracing using Extrae */ #cmakedefine01 HAVE_EXTRAE /* Use MPI (with mpicc) for parallelization */ #cmakedefine01 GMX_LIB_MPI /* Use threads_mpi for parallelization */ #cmakedefine01 GMX_THREAD_MPI /* Make a parallel version of GROMACS using message passing (MPI or thread_mpi) */ #define GMX_MPI (GMX_LIB_MPI || GMX_THREAD_MPI) /* MPI_IN_PLACE exists for collective operations */ #cmakedefine01 MPI_IN_PLACE_EXISTS /* Use OpenMP multithreading */ #cmakedefine01 GMX_OPENMP /* Use the Portable Hardware Locality package (hwloc) */ #cmakedefine01 GMX_USE_HWLOC /* Can and should use nice(3) to set priority */ #cmakedefine01 GMX_USE_NICE /* Maximum number of OpenMP threads supported */ #define GMX_OPENMP_MAX_THREADS @GMX_OPENMP_MAX_THREADS@ /* Use if we cannot rename checkpoints */ #cmakedefine01 GMX_NO_RENAME /* Use (modified) Gamess-UK for QM-MM calculations */ #cmakedefine01 GMX_QMMM_GAMESS /* Use (modified) Gaussian0x for QM-MM calculations */ #cmakedefine01 GMX_QMMM_GAUSSIAN /* Use (modified) Mopac 7 for QM-MM calculations */ #cmakedefine01 GMX_QMMM_MOPAC /* Use ORCA for QM-MM calculations */ #cmakedefine01 GMX_QMMM_ORCA /* Use cycle counters */ #cmakedefine01 GMX_CYCLECOUNTERS /* Use sub-counters */ #cmakedefine01 GMX_CYCLE_SUBCOUNTERS /* Compile with plugin support */ #cmakedefine01 GMX_USE_PLUGINS /* Fallback path for VMD plug-ins */ #define GMX_VMD_PLUGIN_PATH "@GMX_VMD_PLUGIN_PATH@" /* Define when pthreads are used */ #cmakedefine THREAD_PTHREADS /* Define when Windows threads are used */ #cmakedefine THREAD_WINDOWS /* Define for busy wait option */ /* See gmxpre-config.h.cmakein for explanation for the #ifndef */ #ifndef TMPI_WAIT_FOR_NO_ONE #cmakedefine01 TMPI_WAIT_FOR_NO_ONE #endif /* Define for copy buffer option */ #cmakedefine TMPI_COPY_BUFFER /* Define for tmpi warnings option */ #cmakedefine TMPI_WARNINGS /* Define for profiling option */ #cmakedefine TMPI_PROFILE /* Define for Linux pthread_setaffinity_np */ #cmakedefine HAVE_PTHREAD_SETAFFINITY /* Define for X-Windows */ #cmakedefine01 GMX_X11 /* Enable x86 gcc inline assembly */ #cmakedefine01 GMX_X86_GCC_INLINE_ASM /* Define constants useful for handling GPU support */ #define GMX_GPU_NONE 0 #define GMX_GPU_CUDA 1 #define GMX_GPU_OPENCL 2 /* Which kind of GPU support is configured */ #define GMX_GPU @GMX_GPU_ACCELERATION_FRAMEWORK@ /* CUDA runtime API version (identical to CUDART_VERSION from cuda_runtime_api.h) */ #cmakedefine GMX_CUDA_VERSION @GMX_CUDA_VERSION@ /* Use a single compilation unit when compiling the CUDA (non-bonded) kernels. */ #cmakedefine01 GMX_CUDA_NB_SINGLE_COMPILATION_UNIT /* Cluster size used by nonbonded OpenCL kernel. Should be 8 for NVIDIA/AMD and 4 for Intel */ #define GMX_OPENCL_NB_CLUSTER_SIZE @GMX_OPENCL_NB_CLUSTER_SIZE@ /* Define constants for build types (starting at 1 to make sure undefined values don't match) */ #define CMAKE_BUILD_TYPE_DEBUG 1 #define CMAKE_BUILD_TYPE_RELEASE 2 #define CMAKE_BUILD_TYPE_RELWITHDEBINFO 3 #define CMAKE_BUILD_TYPE_MINSIZEREL 4 #define CMAKE_BUILD_TYPE_REFERENCE 5 #define CMAKE_BUILD_TYPE_RELWITHASSERT 6 #define CMAKE_BUILD_TYPE_PROFILE 7 #define CMAKE_BUILD_TYPE_TSAN 8 #define CMAKE_BUILD_TYPE_ASAN 9 #define CMAKE_BUILD_TYPE_MSAN 10 #cmakedefine CMAKE_BUILD_TYPE CMAKE_BUILD_TYPE_@CMAKE_BUILD_TYPE_UPPER@ /* Define relative path to OpenCL kernels */ #define GMX_INSTALL_OCLDIR "@GMX_INSTALL_OCLDIR@" /* Define to 1 if fseeko (and presumably ftello) exists and is declared. */ #cmakedefine01 HAVE_FSEEKO /* Define to 1 if _fseeki64 (and presumably _fseeki64) exists and is declared. */ #cmakedefine01 HAVE__FSEEKI64 /* Have io.h (windows)*/ #cmakedefine01 HAVE_IO_H /* Define to 1 if you have the posix_memalign() function. */ #cmakedefine01 HAVE_POSIX_MEMALIGN /* Define to 1 if you have the memalign() function. */ #cmakedefine01 HAVE_MEMALIGN /* Define to 1 if you have the MSVC _aligned_malloc() function. */ #cmakedefine01 HAVE__ALIGNED_MALLOC /* Define to 1 if you have the clock_gettime() function. */ #cmakedefine01 HAVE_CLOCK_GETTIME /* Define to 1 if you have the gettimeofday() function. */ #cmakedefine01 HAVE_GETTIMEOFDAY /* Define to 1 if you have the rdtscp instruction. */ #cmakedefine01 HAVE_RDTSCP /* Define to 1 if you have the fsync() function. */ #cmakedefine01 HAVE_FSYNC /* Define to 1 if you have the Windows _commit() function. */ #cmakedefine01 HAVE__COMMIT /* Define to 1 if you have the fileno() function. */ #cmakedefine01 HAVE_FILENO /* Define to 1 if you have the _fileno() function. */ #cmakedefine01 HAVE__FILENO /* Define to 1 if you have the sigaction() function. */ #cmakedefine01 HAVE_SIGACTION /* Define for the GNU __builtin_clz() function. */ #cmakedefine01 HAVE_BUILTIN_CLZ /* Define for the GNU __builtin_clzll() function. */ #cmakedefine01 HAVE_BUILTIN_CLZLL /* Define for the MSVC _BitScanReverse() function. */ #cmakedefine01 HAVE_BITSCANREVERSE /* Define for the MSVC _BitScanReverse64() function. */ #cmakedefine01 HAVE_BITSCANREVERSE64 /* Define for the IBM xlc++ __cntlz4() function. */ #cmakedefine01 HAVE_CNTLZ4 /* Define for the IBM xlc++ __cntlz8() function. */ #cmakedefine01 HAVE_CNTLZ8 /* Define to 1 if yo have the header file. */ #cmakedefine HAVE_UNISTD_H # ifdef __APPLE__ // Mac OS 13.x has a bug where dispatch.h generates an error for OpenCL builds if // HAVE_UNISTD_H is merely defined, but not set to 1. Since unistd.h should always // be available on this platform we simply undefine and redefine it to 1 for now # undef HAVE_UNISTD_H # define HAVE_UNISTD_H 1 #endif /* Define to 1 if yo have the header file. */ #cmakedefine01 HAVE_PWD_H /* Define to 1 if yo have the header file. */ #cmakedefine01 HAVE_DIRENT_H /* Define to 1 if you have the header file. */ #cmakedefine HAVE_SYS_TIME_H /* Define to 1 if you have the header */ #cmakedefine HAVE_SCHED_H /* Define to 1 if mm_malloc.h is present, otherwise 0 */ #cmakedefine01 HAVE_MM_MALLOC_H /* Define to 1 if malloc.h is present, otherwise 0 */ #cmakedefine01 HAVE_MALLOC_H /* Define to 1 if xmmintrin.h is present, otherwise 0 */ #cmakedefine01 HAVE_XMMINTRIN_H /* Define to 1 if you have the POSIX header file. */ #cmakedefine01 HAVE_POSIX_REGEX /* Define to 1 if you have the C++11 header file. */ #cmakedefine01 HAVE_CXX11_REGEX /* Define to 1 if you have the sysconf() function */ #cmakedefine HAVE_SYSCONF /* Define to 1 if you have the all the affinity functions in sched.h */ #cmakedefine01 HAVE_SCHED_AFFINITY /* Define to 1 if _mm_malloc() is present in either mm_malloc.h, * malloc.h or xmmintrin.h, and 0 otherwise. Note that you need to * conditionally include the three headers too before using _mm_malloc(). */ #cmakedefine01 HAVE__MM_MALLOC /* Define if SIGUSR1 is present */ #cmakedefine01 HAVE_SIGUSR1 /* Enable gromacs quotes */ #cmakedefine01 GMX_COOL_QUOTES /* default name mangling maybe wrong on exotic plattforms */ #define F77_FUNC(name,NAME) name ## _ /* Define if we have pipes */ #cmakedefine01 HAVE_PIPES /* Define if we have feenableexcept */ #cmakedefine01 HAVE_FEENABLEEXCEPT /* Define if we have fedisableexcept */ #cmakedefine01 HAVE_FEDISABLEEXCEPT /* Define if we have lmfit support */ #cmakedefine01 HAVE_LMFIT /* Build using clang analyzer */ #cmakedefine01 GMX_CLANG_ANALYZER /* Use MiMiC QM/MM interface */ #cmakedefine01 GMX_MIMIC /*! \endcond */ #endif